scholarly journals Molecular Dynamics Simulations of Surface Hydration Layers Near Non-fouling Polymer Membranes

2013 ◽  
Vol 71 (04) ◽  
pp. 649 ◽  
Author(s):  
Heng Zhang ◽  
Hua Wang ◽  
Cunguo Lin ◽  
Li Wang ◽  
Shiling Yuan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Membranes ◽  
Surface Hydration ◽  
Dynamics Simulations ◽  
Hydration Layers ◽  
Non Fouling

Signatures of protein thermal denaturation and local hydrophobicity in domain specific hydration behavior: a comparative molecular dynamics study

2016 ◽  
Vol 12 (4) ◽  
pp. 1139-1150 ◽  
Author(s):  
Prathit Chatterjee ◽  
Neelanjana Sengupta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Denaturation ◽  
Thermal Conditions ◽  
Heat Denaturation ◽  
Domain Specific ◽  
Surface Hydration ◽  
Local Unfolding ◽  
Dynamics Simulations

We investigate, using atomistic molecular dynamics simulations, the association of surface hydration accompanying local unfolding in the mesophilic protein Yfh1 under a series of thermal conditions spanning its cold and heat denaturation temperatures.

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